[(1S,2R)-2-[(1-benzylpyrrol-3-yl)methylamino]cycloheptyl]methanol

C20H28N2O — CID 99616046

IUPAC[(1S,2R)-2-[(1-benzylpyrrol-3-yl)methylamino]cycloheptyl]methanol
SMILESOC[C@H]1CCCCC[C@H]1NCc1ccn(Cc2ccccc2)c1
InChIInChI=1S/C20H28N2O/c23-16-19-9-5-2-6-10-20(19)21-13-18-11-12-22(15-18)14-17-7-3-1-4-8-17/h1,3-4,7-8,11-12,15,19-21,23H,2,5-6,9-10,13-14,16H2/t19-,20-/m1/s1
InChIKeyKZPDRXAOTNZSII-WOJBJXKFSA-N
MW312.46 g/mol
LogP3.57
Rot. Bonds6

About [(1S,2R)-2-[(1-benzylpyrrol-3-yl)methylamino]cycloheptyl]methanol

[(1S,2R)-2-[(1-benzylpyrrol-3-yl)methylamino]cycloheptyl]methanol (PubChem CID 99616046) has the molecular formula C20H28N2O and a molecular weight of 312.46 g/mol. Its IUPAC name is [(1S,2R)-2-[(1-benzylpyrrol-3-yl)methylamino]cycloheptyl]methanol.

Molecular Properties

Compound Name[(1S,2R)-2-[(1-benzylpyrrol-3-yl)methylamino]cycloheptyl]methanol
PubChem CID99616046
Molecular FormulaC20H28N2O
Molecular Weight312.46 g/mol
Exact Mass312.22
IUPAC Name[(1S,2R)-2-[(1-benzylpyrrol-3-yl)methylamino]cycloheptyl]methanol
SMILESOC[C@H]1CCCCC[C@H]1NCc1ccn(Cc2ccccc2)c1
InChIInChI=1S/C20H28N2O/c23-16-19-9-5-2-6-10-20(19)21-13-18-11-12-22(15-18)14-17-7-3-1-4-8-17/h1,3-4,7-8,11-12,15,19-21,23H,2,5-6,9-10,13-14,16H2/t19-,20-/m1/s1
InChIKeyKZPDRXAOTNZSII-WOJBJXKFSA-N
XLogP3.57
TPSA37.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-[(1-benzylpyrrol-3-yl)methylamino]cycloheptyl]methanol?
The IUPAC name of [(1S,2R)-2-[(1-benzylpyrrol-3-yl)methylamino]cycloheptyl]methanol (CID 99616046) is [(1S,2R)-2-[(1-benzylpyrrol-3-yl)methylamino]cycloheptyl]methanol.
What is the SMILES notation for [(1S,2R)-2-[(1-benzylpyrrol-3-yl)methylamino]cycloheptyl]methanol?
The canonical SMILES for [(1S,2R)-2-[(1-benzylpyrrol-3-yl)methylamino]cycloheptyl]methanol is OC[C@H]1CCCCC[C@H]1NCc1ccn(Cc2ccccc2)c1.
What is the InChIKey of [(1S,2R)-2-[(1-benzylpyrrol-3-yl)methylamino]cycloheptyl]methanol?
The InChIKey is KZPDRXAOTNZSII-WOJBJXKFSA-N. The full InChI is InChI=1S/C20H28N2O/c23-16-19-9-5-2-6-10-20(19)21-13-18-11-12-22(15-18)14-17-7-3-1-4-8-17/h1,3-4,7-8,11-12,15,19-21,23H,2,5-6,9-10,13-14,16H2/t19-,20-/m1/s1.
What are the key properties of [(1S,2R)-2-[(1-benzylpyrrol-3-yl)methylamino]cycloheptyl]methanol?
[(1S,2R)-2-[(1-benzylpyrrol-3-yl)methylamino]cycloheptyl]methanol has a molecular weight of 312.46 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-[(1-benzylpyrrol-3-yl)methylamino]cycloheptyl]methanol is sourced from PubChem (CID 99616046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).